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A parallel implementation of tight-binding molecular dynamics

✍ Scribed by Luciano Colombo; William Sawyer


Publisher
Elsevier Science
Year
1996
Tongue
English
Weight
359 KB
Volume
37
Category
Article
ISSN
0921-5107

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πŸ“œ SIMILAR VOLUMES


Order-N tight-binding molecular dynamics
✍ Satoshi Itoh; Pablo OrdejΓ³n; Richard M. Martin πŸ“‚ Article πŸ“… 1995 πŸ› Elsevier Science 🌐 English βš– 995 KB

A recently proposed order-N method for tight-binding molecular dynamics is implemented on parallel machines. The Fortran code, written for the parallel computer CM-5, uses a general message passing library, being therefore highly portable. The main subjects of this implementation, which are matrix p

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✍ Ping Liu; Yuming Wang πŸ“‚ Article πŸ“… 1999 πŸ› Elsevier Science βš– 116 KB

The empirical tight-binding molecular dynamic simulations of Cu O are performed. It is shown that the atomic and electronic 4 structure can be calculated reasonably with this kind of TB model and repulsive potentials used in this paper. The calculated structures are in good agreement with the result

Parallel molecular dynamics simulation:
✍ Zhiwu Fang; A.D.J. Haymet; Wataru Shinoda; Susumu Okazaki πŸ“‚ Article πŸ“… 1999 πŸ› Elsevier Science 🌐 English βš– 892 KB

This paper describes a parallel algorithm for Molecular Dynamics simulation of a lipid membrane using the isothermalisobaric ensemble. A message-passing paradigm is adopted for interprocessor communications using PVM3 (Parallel Virtual Machine). A data decomposition technique is employed for the par